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46 BASIS SET EXTRAPOLATION 345 ECORR=variable ECORRD=variable Provide the correlation energies to be extrapolated in variable (a vector with the same number of energies as basis sets are given) Provide the Davidson corrected correlation energies to be extrapolated in variable (a vector with the same number of energies as basis sets are given). If both ECORR and ECORRD are given, both will be extrapolated. MINB=number First basis set to be used for extrapolation (default 1) MAXB=number NPR=number NPC=number XR=array XC=array PR=array PC=array Last basis set to be used for extrapolation (default number of basis sets) If given, the last NPR values are used for extrapolating the reference energy. NPR must be smaller or equal to the number of basis sets. If given, the last NPC values are used for extrapolating the reference energy. NPC must be smaller or equal to the number of basis sets. Provide a vector of exponents to be used for defining the extrapolation functional for the reference energy when using the LX functional. Provide a vector of exponents to be used for defining the extrapolation functional for the correlation energy when using the LX functional. Provide the constant p to be used for defining the extrapolation functional for the reference energy. Provide the constant p to be used for defining the extrapolation functional for the correlation energy. 46.2 Extrapolation functionals The extrapolation functional is chosen by a keyword with the METHOD, METHOD R, and/or METHOD C options. The default functional is L3. In the following, n is the cardinal number of the basis set (e.g., 2 for VDZ, 3 for VTZ etc), and x is an arbitrary number. p is a constant given either by the PR or PC options (default p = 0). X is a number or a vector given either by the XR or XC options (only for LX; nx is the number of elements provided in X). A, B, A i are the fitting coefficients that are optioized by least-squares fits. Lx LHx E n = E CBS + A · (n + p) −x E n = E CBS + A · (n + 1 2 )−x LX E n = E CBS + ∑ nx i=1 A i · (n + p) −x(i) EX1 E n = E CBS + A · exp(−C · n) EX2 E n = E CBS + A · exp(−(n − 1)) + B · exp(−(n − 1) 2 ) KM Two-point formula for extrapolating the HF reference energy, as proposed by A. Karton and J. M. L. Martin, Theor. Chem. Acc. 115, 330 (2006): E HF,n = E HF,CBS +A(n+1)·exp(−9 √ n). Use METHOD R=KM for this. The following example shows various possibilities for extrapolation:
46 BASIS SET EXTRAPOLATION 346 ***,h2o memory,32,m gthresh,energy=1.d-9 basis=avtz r = 0.9572 ang, theta = 104.52 geometry={!nosym O; H1,O,r; H2,O,r,H1,theta} hf {ccsd(t)} text,compute energies, extrapolate reference energy using EX1 and correlation energy using L3 extrapolate,basis=avtz:avqz:av5z,method_c=l3,method_r=ex1,npc=2 ehf=energr(1:3) etot=energy(1:3) text,extrapolate total energy using EX2 extrapolate,basis=avtz:avqz:av5z,etot=etot,method=ex2 text,extrapolate reference energy by EX1 and correlation energy by EX2 extrapolate,basis=avtz:avqz:av5z,etot=etot,method_c=ex2,eref=ehf,method_r=ex1 text,extrapolate reference energy by EX1 and correlation energy by LH3 extrapolate,basis=avtz:avqz:av5z,etot=etot,method_c=LH3,eref=ehf,method_r=ex1,npc=2 text,extrapolate reference energy by EX1 and correlation energy by LX extrapolate,basis=avtz:avqz:av5z,etot=etot,method_c=LX,eref=ehf,method_r=ex1,xc=[3,4],pc=0.5 http: //www.molpro.net/info/current/examples/h2o_extrapolate_ccsd.com The second example shows extrapolations of MRCI energies. In this case both the MRCI and the MRCI+Q energies are extrapolated.
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MOLPRO Users Manual Version 2010.1
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ii • Møller-Plesset perturbation
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iv 3. Explicitly correlated LMP2-F1
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vi The original reference to uncont
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viii Rangehybrid methods: T. Leinin
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CONTENTS x 4.12 Summary of keywords
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CONTENTS xii 10.4 Geometry Files .
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CONTENTS xiv 16.9.4 Sanity check on
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CONTENTS xvi 19.5.1 Defining the st
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CONTENTS xviii 20.4 Miscellaneous t
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CONTENTS xx 29.6.3 Manually Definin
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CONTENTS xxii 34.1.5 Printing optio
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CONTENTS xxiv 39.10Point group symm
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CONTENTS xxvi 42.2.7 Numerical Hess
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CONTENTS xxviii 53 QM/MM INTERFACES
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CONTENTS xxx A.3.11 Fedora 13 (32-b
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CONTENTS xxxii C.41 THGFL: . . . .
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2 RUNNING MOLPRO 2 of directories o
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2 RUNNING MOLPRO 4 also some parts
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2 RUNNING MOLPRO 6 Note that option
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3 DEFINITION OF MOLPRO INPUT LANGUA
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4 GENERAL PROGRAM STRUCTURE 14 Glob
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4 GENERAL PROGRAM STRUCTURE 16 in d
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4 GENERAL PROGRAM STRUCTURE 18 Tabl
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4 GENERAL PROGRAM STRUCTURE 20 tion
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4 GENERAL PROGRAM STRUCTURE 22 Prog
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4 GENERAL PROGRAM STRUCTURE 24 LCIS
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5 INTRODUCTORY EXAMPLES 26 In the a
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5 INTRODUCTORY EXAMPLES 28 5.7 Proc
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6 PROGRAM CONTROL 30 ***,h2o benchm
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6 PROGRAM CONTROL 32 6.5 Allocating
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6 PROGRAM CONTROL 34 6.7.1 IF state
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6 PROGRAM CONTROL 36 Certain import
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6 PROGRAM CONTROL 38 ZERO ONEINT TW
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6 PROGRAM CONTROL 40 6.13.1 Example
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6 PROGRAM CONTROL 42 Table 5: One-e
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7 FILE HANDLING 44 7.4 DATA The DAT
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8 VARIABLES 46 Numbers: Logicals: S
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8 VARIABLES 48 8.4 System variables
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8 VARIABLES 50 are valid variable d
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8 VARIABLES 52 CM=1.d0/219474.63067
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8 VARIABLES 54 DEL4 ∇ 4 DARWIN Da
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8 VARIABLES 56 CHARGE NELEC SPIN CI
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9 TABLES AND PLOTTING 58 8.11 Readi
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9 TABLES AND PLOTTING 60 plotted; i
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10 MOLECULAR GEOMETRY 62 PLANEXZ z-
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10 MOLECULAR GEOMETRY 64 geometry s
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10 MOLECULAR GEOMETRY 66 ***,H2O ge
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10 MOLECULAR GEOMETRY 68 entries. D
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11 BASIS INPUT 70 resolution in exp
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11 BASIS INPUT 72 • The Binning/C
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11 BASIS INPUT 74 The specification
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11 BASIS INPUT 76 the exponents of
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11 BASIS INPUT 78 ***,h2o geom={o;
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12 EFFECTIVE CORE POTENTIALS 80 is
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13 CORE POLARIZATION POTENTIALS 82
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14 INTEGRATION 84 14.1 Sorted integ
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14 INTEGRATION 86 smaller than this
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14 INTEGRATION 88 THR D3EXT THREST
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14 INTEGRATION 90 THRQ2 LMP2 THRAO
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14 INTEGRATION 92 Table 7: Default
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15 DENSITY FITTING 94 DF-HF,DF_BASI
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15 DENSITY FITTING 96 LOCFIT F12 LO
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16 THE SCF PROGRAM 98 16 THE SCF PR
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16 THE SCF PROGRAM 100 16.1.4 Optio
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16 THE SCF PROGRAM 102 16.3 Saving
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16 THE SCF PROGRAM 104 r1=1.85,r2=1
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16 THE SCF PROGRAM 106 16.9.1 Level
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17 THE DENSITY FUNCTIONAL PROGRAM 1
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18 ORBITAL LOCALIZATION 124 geometr
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18 ORBITAL LOCALIZATION 126 GROUP,3
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18 ORBITAL LOCALIZATION 128 18.9 Op
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19 THE MCSCF PROGRAM MULTI 130 f) c
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19 THE MCSCF PROGRAM MULTI 132 19.3
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19 THE MCSCF PROGRAM MULTI 134 WF,6
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19 THE MCSCF PROGRAM MULTI 138 or C
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19 THE MCSCF PROGRAM MULTI 144 icst
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20 THE CI PROGRAM 148 ***,N2 geomet
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20 THE CI PROGRAM 150 and double ex
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20 THE CI PROGRAM 152 refstat: mxsh
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20 THE CI PROGRAM 154 Default is to
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20 THE CI PROGRAM 156 20.3.8 Restri
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20 THE CI PROGRAM 158 DM and NATORB
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20 THE CI PROGRAM 160 ZERO: THRDLP:
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20 THE CI PROGRAM 162 PAIRS=1: prin
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20 THE CI PROGRAM 164 problem is to
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21 MULTIREFERENCE RAYLEIGH SCHRÖDI
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22 NEVPT2 CALCULATIONS 176 IHINT=0
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23 MØLLER PLESSET PERTURBATION THE
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23 MØLLER PLESSET PERTURBATION THE
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24 THE CLOSED SHELL CCSD PROGRAM 18
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25 EXCITED STATES WITH EQUATION-OF-
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27 THE MRCC PROGRAM OF M. KALLAY (M
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28 SMILES 202 This code is not incl
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29 LOCAL CORRELATION TREATMENTS 204
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30 LOCAL METHODS FOR EXCITED STATES
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30 LOCAL METHODS FOR EXCITED STATES
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31 EXPLICITLY CORRELATED METHODS 22
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32 THE FULL CI PROGRAM 244 32 THE F
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33 SYMMETRY-ADAPTED INTERMOLECULAR
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34 PROPERTIES AND EXPECTATION VALUE
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35 RELATIVISTIC CORRECTIONS 268 •
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36 DIABATIC ORBITALS 270 This proce
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37 NON ADIABATIC COUPLING MATRIX EL
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38 QUASI-DIABATIZATION 274 This cal
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38 QUASI-DIABATIZATION 276 ***,h2s
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38 QUASI-DIABATIZATION 278 ***,h2s
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39 THE VB PROGRAM CASVB 280 39 THE
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39 THE VB PROGRAM CASVB 282 configu
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39 THE VB PROGRAM CASVB 284 be proj
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39 THE VB PROGRAM CASVB 286 The lis
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39 THE VB PROGRAM CASVB 288 This ke
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39 THE VB PROGRAM CASVB 290 to writ
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40 SPIN-ORBIT-COUPLING 292 integral
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Page 373 and 374: 45 MINIMIZATION OF FUNCTIONS 340 45
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A INSTALLATION GUIDE 396 -gfortran
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A INSTALLATION GUIDE 398 A.3.7 Test
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A INSTALLATION GUIDE 400 --noverbos
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A INSTALLATION GUIDE 402 A.3.12 ope
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A INSTALLATION GUIDE 404 A.3.14 Ins
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B RECENT CHANGES 406 B.1.4 New basi
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B RECENT CHANGES 408 1) · exp(−9
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B RECENT CHANGES 410 B.4 New featur
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B RECENT CHANGES 412 5. Multipole m
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C DENSITY FUNCTIONAL DESCRIPTIONS 4
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+ 9 8 (1 − ζ ) 4/3 C DENSITY FUN
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D LICENSE INFORMATION 456 D.1 BLAS
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D LICENSE INFORMATION 458 D.3 Boost
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INDEX 460 DFTTHRESH, 109 Difference
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INDEX 462 NOGPRINT, 38 NOGRIDSAVE,
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